USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 297 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 HIS : no HD1:sc= 0.835 K(o=1.6,f=-5!) USER MOD Set 1.2: A 34 GLN : amide:sc= 0.739 K(o=1.6,f=-2) USER MOD Single : A 1 TYR N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.099) USER MOD Single : A 20 TYR OH : rot -134:sc= 1.22 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 84:sc= 1.23 USER MOD Single : A 27 TYR OH : rot 141:sc= 1.27 USER MOD Single : A 29 ASN : amide:sc= -2.4! X(o=-2.4!,f=-2.9) USER MOD Single : A 32 THR OG1 : rot -140:sc= 0.041 USER MOD Single : A 36 TYR OH : rot 15:sc= 0.763 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 33.825 -3.829 -6.361 1.00 0.00 N ATOM 2 CA TYR A 1 33.892 -2.352 -6.379 1.00 0.00 C ATOM 3 C TYR A 1 32.724 -1.744 -5.610 1.00 0.00 C ATOM 4 O TYR A 1 31.566 -1.891 -6.006 1.00 0.00 O ATOM 5 CB TYR A 1 33.873 -1.839 -7.821 1.00 0.00 C ATOM 6 CG TYR A 1 35.153 -1.163 -8.253 1.00 0.00 C ATOM 7 CD1 TYR A 1 35.691 -0.112 -7.522 1.00 0.00 C ATOM 8 CD2 TYR A 1 35.818 -1.576 -9.398 1.00 0.00 C ATOM 9 CE1 TYR A 1 36.860 0.507 -7.920 1.00 0.00 C ATOM 10 CE2 TYR A 1 36.988 -0.965 -9.801 1.00 0.00 C ATOM 11 CZ TYR A 1 37.505 0.078 -9.060 1.00 0.00 C ATOM 12 OH TYR A 1 38.673 0.688 -9.463 1.00 0.00 O ATOM 0 H1 TYR A 1 34.630 -4.220 -6.891 1.00 0.00 H new ATOM 0 H2 TYR A 1 33.861 -4.166 -5.378 1.00 0.00 H new ATOM 0 H3 TYR A 1 32.936 -4.142 -6.802 1.00 0.00 H new ATOM 0 HA TYR A 1 34.823 -2.052 -5.898 1.00 0.00 H new ATOM 0 HB2 TYR A 1 33.673 -2.676 -8.490 1.00 0.00 H new ATOM 0 HB3 TYR A 1 33.048 -1.136 -7.934 1.00 0.00 H new ATOM 0 HD1 TYR A 1 35.188 0.227 -6.628 1.00 0.00 H new ATOM 0 HD2 TYR A 1 35.414 -2.389 -9.983 1.00 0.00 H new ATOM 0 HE1 TYR A 1 37.266 1.323 -7.341 1.00 0.00 H new ATOM 0 HE2 TYR A 1 37.497 -1.302 -10.692 1.00 0.00 H new ATOM 0 HH TYR A 1 38.997 0.263 -10.284 1.00 0.00 H new ATOM 24 N PRO A 2 33.007 -1.061 -4.492 1.00 0.00 N ATOM 25 CA PRO A 2 31.977 -0.374 -3.711 1.00 0.00 C ATOM 26 C PRO A 2 31.443 0.853 -4.450 1.00 0.00 C ATOM 27 O PRO A 2 31.970 1.956 -4.323 1.00 0.00 O ATOM 28 CB PRO A 2 32.710 0.028 -2.429 1.00 0.00 C ATOM 29 CG PRO A 2 34.147 0.115 -2.821 1.00 0.00 C ATOM 30 CD PRO A 2 34.350 -0.909 -3.904 1.00 0.00 C ATOM 0 HA PRO A 2 31.104 -0.999 -3.523 1.00 0.00 H new ATOM 0 HB2 PRO A 2 32.346 0.982 -2.048 1.00 0.00 H new ATOM 0 HB3 PRO A 2 32.559 -0.709 -1.640 1.00 0.00 H new ATOM 0 HG2 PRO A 2 34.393 1.115 -3.180 1.00 0.00 H new ATOM 0 HG3 PRO A 2 34.796 -0.086 -1.969 1.00 0.00 H new ATOM 0 HD2 PRO A 2 35.076 -0.572 -4.644 1.00 0.00 H new ATOM 0 HD3 PRO A 2 34.720 -1.851 -3.501 1.00 0.00 H new ATOM 38 N ILE A 3 30.406 0.638 -5.239 1.00 0.00 N ATOM 39 CA ILE A 3 29.832 1.688 -6.073 1.00 0.00 C ATOM 40 C ILE A 3 28.773 2.491 -5.313 1.00 0.00 C ATOM 41 O ILE A 3 28.830 3.721 -5.275 1.00 0.00 O ATOM 42 CB ILE A 3 29.209 1.070 -7.344 1.00 0.00 C ATOM 43 CG1 ILE A 3 28.322 2.081 -8.077 1.00 0.00 C ATOM 44 CG2 ILE A 3 28.424 -0.177 -6.975 1.00 0.00 C ATOM 45 CD1 ILE A 3 29.076 2.933 -9.076 1.00 0.00 C ATOM 0 H ILE A 3 29.937 -0.264 -5.322 1.00 0.00 H new ATOM 0 HA ILE A 3 30.635 2.370 -6.354 1.00 0.00 H new ATOM 0 HB ILE A 3 30.013 0.792 -8.026 1.00 0.00 H new ATOM 0 HG12 ILE A 3 27.526 1.546 -8.595 1.00 0.00 H new ATOM 0 HG13 ILE A 3 27.844 2.731 -7.344 1.00 0.00 H new ATOM 0 HG21 ILE A 3 27.986 -0.610 -7.874 1.00 0.00 H new ATOM 0 HG22 ILE A 3 29.091 -0.903 -6.510 1.00 0.00 H new ATOM 0 HG23 ILE A 3 27.631 0.086 -6.275 1.00 0.00 H new ATOM 0 HD11 ILE A 3 28.386 3.626 -9.557 1.00 0.00 H new ATOM 0 HD12 ILE A 3 29.854 3.496 -8.560 1.00 0.00 H new ATOM 0 HD13 ILE A 3 29.532 2.292 -9.831 1.00 0.00 H new ATOM 57 N LYS A 4 27.823 1.775 -4.711 1.00 0.00 N ATOM 58 CA LYS A 4 26.722 2.370 -3.950 1.00 0.00 C ATOM 59 C LYS A 4 25.694 1.292 -3.605 1.00 0.00 C ATOM 60 O LYS A 4 24.560 1.326 -4.088 1.00 0.00 O ATOM 61 CB LYS A 4 26.039 3.485 -4.746 1.00 0.00 C ATOM 62 CG LYS A 4 25.336 4.517 -3.875 1.00 0.00 C ATOM 63 CD LYS A 4 24.308 5.310 -4.667 1.00 0.00 C ATOM 64 CE LYS A 4 23.289 4.398 -5.330 1.00 0.00 C ATOM 65 NZ LYS A 4 22.561 5.088 -6.424 1.00 0.00 N ATOM 0 H LYS A 4 27.795 0.756 -4.738 1.00 0.00 H new ATOM 0 HA LYS A 4 27.134 2.800 -3.037 1.00 0.00 H new ATOM 0 HB2 LYS A 4 26.784 3.989 -5.361 1.00 0.00 H new ATOM 0 HB3 LYS A 4 25.312 3.041 -5.426 1.00 0.00 H new ATOM 0 HG2 LYS A 4 24.846 4.016 -3.040 1.00 0.00 H new ATOM 0 HG3 LYS A 4 26.073 5.198 -3.450 1.00 0.00 H new ATOM 0 HD2 LYS A 4 23.796 6.008 -4.004 1.00 0.00 H new ATOM 0 HD3 LYS A 4 24.814 5.905 -5.427 1.00 0.00 H new ATOM 0 HE2 LYS A 4 23.794 3.518 -5.728 1.00 0.00 H new ATOM 0 HE3 LYS A 4 22.576 4.047 -4.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 21.875 4.433 -6.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 22.059 5.914 -6.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 23.238 5.401 -7.148 1.00 0.00 H new ATOM 79 N PRO A 5 26.076 0.313 -2.771 1.00 0.00 N ATOM 80 CA PRO A 5 25.213 -0.808 -2.427 1.00 0.00 C ATOM 81 C PRO A 5 24.244 -0.469 -1.298 1.00 0.00 C ATOM 82 O PRO A 5 24.660 -0.108 -0.196 1.00 0.00 O ATOM 83 CB PRO A 5 26.195 -1.904 -1.980 1.00 0.00 C ATOM 84 CG PRO A 5 27.562 -1.278 -1.988 1.00 0.00 C ATOM 85 CD PRO A 5 27.362 0.209 -2.081 1.00 0.00 C ATOM 0 HA PRO A 5 24.583 -1.103 -3.266 1.00 0.00 H new ATOM 0 HB2 PRO A 5 25.941 -2.270 -0.985 1.00 0.00 H new ATOM 0 HB3 PRO A 5 26.156 -2.759 -2.654 1.00 0.00 H new ATOM 0 HG2 PRO A 5 28.111 -1.538 -1.083 1.00 0.00 H new ATOM 0 HG3 PRO A 5 28.148 -1.642 -2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 5 27.334 0.677 -1.097 1.00 0.00 H new ATOM 0 HD3 PRO A 5 28.163 0.692 -2.641 1.00 0.00 H new ATOM 93 N GLU A 6 22.954 -0.588 -1.580 1.00 0.00 N ATOM 94 CA GLU A 6 21.927 -0.332 -0.579 1.00 0.00 C ATOM 95 C GLU A 6 21.879 -1.487 0.415 1.00 0.00 C ATOM 96 O GLU A 6 22.198 -1.326 1.595 1.00 0.00 O ATOM 97 CB GLU A 6 20.553 -0.152 -1.241 1.00 0.00 C ATOM 98 CG GLU A 6 20.606 0.501 -2.613 1.00 0.00 C ATOM 99 CD GLU A 6 19.789 -0.251 -3.643 1.00 0.00 C ATOM 100 OE1 GLU A 6 18.550 -0.103 -3.648 1.00 0.00 O ATOM 101 OE2 GLU A 6 20.381 -0.996 -4.452 1.00 0.00 O ATOM 0 H GLU A 6 22.593 -0.860 -2.494 1.00 0.00 H new ATOM 0 HA GLU A 6 22.177 0.589 -0.053 1.00 0.00 H new ATOM 0 HB2 GLU A 6 20.075 -1.127 -1.333 1.00 0.00 H new ATOM 0 HB3 GLU A 6 19.923 0.451 -0.587 1.00 0.00 H new ATOM 0 HG2 GLU A 6 20.239 1.525 -2.539 1.00 0.00 H new ATOM 0 HG3 GLU A 6 21.642 0.557 -2.946 1.00 0.00 H new ATOM 108 N ALA A 7 21.495 -2.654 -0.084 1.00 0.00 N ATOM 109 CA ALA A 7 21.423 -3.865 0.723 1.00 0.00 C ATOM 110 C ALA A 7 21.249 -5.076 -0.182 1.00 0.00 C ATOM 111 O ALA A 7 20.484 -5.028 -1.144 1.00 0.00 O ATOM 112 CB ALA A 7 20.272 -3.784 1.721 1.00 0.00 C ATOM 0 H ALA A 7 21.225 -2.788 -1.058 1.00 0.00 H new ATOM 0 HA ALA A 7 22.352 -3.965 1.284 1.00 0.00 H new ATOM 0 HB1 ALA A 7 20.238 -4.699 2.312 1.00 0.00 H new ATOM 0 HB2 ALA A 7 20.423 -2.930 2.382 1.00 0.00 H new ATOM 0 HB3 ALA A 7 19.332 -3.665 1.183 1.00 0.00 H new ATOM 118 N PRO A 8 21.982 -6.166 0.084 1.00 0.00 N ATOM 119 CA PRO A 8 21.831 -7.408 -0.665 1.00 0.00 C ATOM 120 C PRO A 8 20.612 -8.201 -0.205 1.00 0.00 C ATOM 121 O PRO A 8 20.438 -8.461 0.989 1.00 0.00 O ATOM 122 CB PRO A 8 23.123 -8.164 -0.353 1.00 0.00 C ATOM 123 CG PRO A 8 23.538 -7.678 0.996 1.00 0.00 C ATOM 124 CD PRO A 8 23.024 -6.265 1.123 1.00 0.00 C ATOM 0 HA PRO A 8 21.675 -7.238 -1.730 1.00 0.00 H new ATOM 0 HB2 PRO A 8 22.959 -9.242 -0.351 1.00 0.00 H new ATOM 0 HB3 PRO A 8 23.890 -7.959 -1.100 1.00 0.00 H new ATOM 0 HG2 PRO A 8 23.125 -8.312 1.780 1.00 0.00 H new ATOM 0 HG3 PRO A 8 24.623 -7.707 1.101 1.00 0.00 H new ATOM 0 HD2 PRO A 8 22.616 -6.077 2.116 1.00 0.00 H new ATOM 0 HD3 PRO A 8 23.818 -5.536 0.962 1.00 0.00 H new ATOM 132 N GLY A 9 19.768 -8.575 -1.150 1.00 0.00 N ATOM 133 CA GLY A 9 18.583 -9.339 -0.827 1.00 0.00 C ATOM 134 C GLY A 9 18.672 -10.731 -1.398 1.00 0.00 C ATOM 135 O GLY A 9 17.984 -11.649 -0.954 1.00 0.00 O ATOM 0 H GLY A 9 19.882 -8.362 -2.141 1.00 0.00 H new ATOM 0 HA2 GLY A 9 18.463 -9.392 0.255 1.00 0.00 H new ATOM 0 HA3 GLY A 9 17.701 -8.835 -1.222 1.00 0.00 H new ATOM 139 N GLU A 10 19.540 -10.875 -2.387 1.00 0.00 N ATOM 140 CA GLU A 10 19.784 -12.152 -3.026 1.00 0.00 C ATOM 141 C GLU A 10 20.660 -13.032 -2.137 1.00 0.00 C ATOM 142 O GLU A 10 21.884 -13.037 -2.280 1.00 0.00 O ATOM 143 CB GLU A 10 20.459 -11.936 -4.386 1.00 0.00 C ATOM 144 CG GLU A 10 19.972 -10.700 -5.132 1.00 0.00 C ATOM 145 CD GLU A 10 20.801 -9.468 -4.835 1.00 0.00 C ATOM 146 OE1 GLU A 10 20.516 -8.780 -3.831 1.00 0.00 O ATOM 147 OE2 GLU A 10 21.734 -9.170 -5.610 1.00 0.00 O ATOM 0 H GLU A 10 20.094 -10.107 -2.767 1.00 0.00 H new ATOM 0 HA GLU A 10 18.830 -12.656 -3.180 1.00 0.00 H new ATOM 0 HB2 GLU A 10 21.536 -11.857 -4.237 1.00 0.00 H new ATOM 0 HB3 GLU A 10 20.287 -12.814 -5.008 1.00 0.00 H new ATOM 0 HG2 GLU A 10 19.994 -10.897 -6.204 1.00 0.00 H new ATOM 0 HG3 GLU A 10 18.933 -10.506 -4.864 1.00 0.00 H new ATOM 154 N ASP A 11 20.016 -13.739 -1.202 1.00 0.00 N ATOM 155 CA ASP A 11 20.691 -14.656 -0.261 1.00 0.00 C ATOM 156 C ASP A 11 21.405 -13.885 0.850 1.00 0.00 C ATOM 157 O ASP A 11 21.202 -14.164 2.032 1.00 0.00 O ATOM 158 CB ASP A 11 21.677 -15.576 -0.990 1.00 0.00 C ATOM 159 CG ASP A 11 22.114 -16.766 -0.155 1.00 0.00 C ATOM 160 OD1 ASP A 11 21.522 -17.009 0.916 1.00 0.00 O ATOM 161 OD2 ASP A 11 23.052 -17.473 -0.576 1.00 0.00 O ATOM 0 H ASP A 11 19.005 -13.695 -1.072 1.00 0.00 H new ATOM 0 HA ASP A 11 19.919 -15.276 0.195 1.00 0.00 H new ATOM 0 HB2 ASP A 11 21.216 -15.936 -1.910 1.00 0.00 H new ATOM 0 HB3 ASP A 11 22.556 -15.000 -1.278 1.00 0.00 H new ATOM 166 N ALA A 12 22.236 -12.921 0.456 1.00 0.00 N ATOM 167 CA ALA A 12 22.953 -12.055 1.394 1.00 0.00 C ATOM 168 C ALA A 12 23.850 -12.856 2.336 1.00 0.00 C ATOM 169 O ALA A 12 24.966 -13.226 1.969 1.00 0.00 O ATOM 170 CB ALA A 12 21.975 -11.187 2.175 1.00 0.00 C ATOM 0 H ALA A 12 22.432 -12.717 -0.524 1.00 0.00 H new ATOM 0 HA ALA A 12 23.603 -11.403 0.810 1.00 0.00 H new ATOM 0 HB1 ALA A 12 22.526 -10.550 2.867 1.00 0.00 H new ATOM 0 HB2 ALA A 12 21.408 -10.565 1.483 1.00 0.00 H new ATOM 0 HB3 ALA A 12 21.290 -11.824 2.735 1.00 0.00 H new ATOM 176 N SER A 13 23.358 -13.104 3.554 1.00 0.00 N ATOM 177 CA SER A 13 24.092 -13.865 4.568 1.00 0.00 C ATOM 178 C SER A 13 25.283 -13.066 5.124 1.00 0.00 C ATOM 179 O SER A 13 25.726 -12.088 4.511 1.00 0.00 O ATOM 180 CB SER A 13 24.537 -15.215 3.992 1.00 0.00 C ATOM 181 OG SER A 13 23.416 -15.960 3.544 1.00 0.00 O ATOM 0 H SER A 13 22.441 -12.783 3.864 1.00 0.00 H new ATOM 0 HA SER A 13 23.423 -14.054 5.407 1.00 0.00 H new ATOM 0 HB2 SER A 13 25.228 -15.054 3.164 1.00 0.00 H new ATOM 0 HB3 SER A 13 25.077 -15.781 4.752 1.00 0.00 H new ATOM 0 HG SER A 13 23.718 -16.817 3.178 1.00 0.00 H new ATOM 187 N PRO A 14 25.815 -13.473 6.299 1.00 0.00 N ATOM 188 CA PRO A 14 26.880 -12.735 7.006 1.00 0.00 C ATOM 189 C PRO A 14 28.253 -12.805 6.329 1.00 0.00 C ATOM 190 O PRO A 14 29.280 -12.833 7.000 1.00 0.00 O ATOM 191 CB PRO A 14 26.929 -13.419 8.377 1.00 0.00 C ATOM 192 CG PRO A 14 26.438 -14.801 8.127 1.00 0.00 C ATOM 193 CD PRO A 14 25.395 -14.673 7.054 1.00 0.00 C ATOM 0 HA PRO A 14 26.658 -11.668 7.034 1.00 0.00 H new ATOM 0 HB2 PRO A 14 27.942 -13.425 8.780 1.00 0.00 H new ATOM 0 HB3 PRO A 14 26.301 -12.900 9.101 1.00 0.00 H new ATOM 0 HG2 PRO A 14 27.251 -15.454 7.808 1.00 0.00 H new ATOM 0 HG3 PRO A 14 26.017 -15.237 9.033 1.00 0.00 H new ATOM 0 HD2 PRO A 14 25.365 -15.557 6.417 1.00 0.00 H new ATOM 0 HD3 PRO A 14 24.398 -14.551 7.477 1.00 0.00 H new ATOM 201 N GLU A 15 28.265 -12.826 5.007 1.00 0.00 N ATOM 202 CA GLU A 15 29.505 -12.753 4.248 1.00 0.00 C ATOM 203 C GLU A 15 29.370 -11.699 3.165 1.00 0.00 C ATOM 204 O GLU A 15 30.204 -10.810 3.043 1.00 0.00 O ATOM 205 CB GLU A 15 29.856 -14.106 3.634 1.00 0.00 C ATOM 206 CG GLU A 15 31.333 -14.461 3.758 1.00 0.00 C ATOM 207 CD GLU A 15 32.229 -13.551 2.938 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.156 -13.597 1.693 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.018 -12.790 3.533 1.00 0.00 O ATOM 0 H GLU A 15 27.425 -12.893 4.433 1.00 0.00 H new ATOM 0 HA GLU A 15 30.314 -12.478 4.925 1.00 0.00 H new ATOM 0 HB2 GLU A 15 29.262 -14.881 4.117 1.00 0.00 H new ATOM 0 HB3 GLU A 15 29.578 -14.102 2.580 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.628 -14.405 4.806 1.00 0.00 H new ATOM 0 HG3 GLU A 15 31.482 -15.493 3.439 1.00 0.00 H new ATOM 216 N GLU A 16 28.291 -11.785 2.401 1.00 0.00 N ATOM 217 CA GLU A 16 27.990 -10.786 1.387 1.00 0.00 C ATOM 218 C GLU A 16 27.553 -9.502 2.068 1.00 0.00 C ATOM 219 O GLU A 16 27.988 -8.413 1.701 1.00 0.00 O ATOM 220 CB GLU A 16 26.889 -11.275 0.441 1.00 0.00 C ATOM 221 CG GLU A 16 27.269 -12.509 -0.365 1.00 0.00 C ATOM 222 CD GLU A 16 28.532 -12.316 -1.181 1.00 0.00 C ATOM 223 OE1 GLU A 16 28.685 -11.251 -1.818 1.00 0.00 O ATOM 224 OE2 GLU A 16 29.386 -13.231 -1.180 1.00 0.00 O ATOM 0 H GLU A 16 27.607 -12.539 2.465 1.00 0.00 H new ATOM 0 HA GLU A 16 28.887 -10.607 0.795 1.00 0.00 H new ATOM 0 HB2 GLU A 16 25.995 -11.495 1.024 1.00 0.00 H new ATOM 0 HB3 GLU A 16 26.631 -10.470 -0.247 1.00 0.00 H new ATOM 0 HG2 GLU A 16 27.406 -13.351 0.313 1.00 0.00 H new ATOM 0 HG3 GLU A 16 26.447 -12.768 -1.033 1.00 0.00 H new ATOM 231 N LEU A 17 26.701 -9.642 3.082 1.00 0.00 N ATOM 232 CA LEU A 17 26.257 -8.497 3.857 1.00 0.00 C ATOM 233 C LEU A 17 27.404 -7.973 4.702 1.00 0.00 C ATOM 234 O LEU A 17 27.534 -6.777 4.903 1.00 0.00 O ATOM 235 CB LEU A 17 25.071 -8.861 4.752 1.00 0.00 C ATOM 236 CG LEU A 17 23.912 -7.863 4.720 1.00 0.00 C ATOM 237 CD1 LEU A 17 22.580 -8.591 4.644 1.00 0.00 C ATOM 238 CD2 LEU A 17 23.966 -6.960 5.940 1.00 0.00 C ATOM 0 H LEU A 17 26.309 -10.535 3.381 1.00 0.00 H new ATOM 0 HA LEU A 17 25.931 -7.721 3.164 1.00 0.00 H new ATOM 0 HB2 LEU A 17 24.697 -9.840 4.454 1.00 0.00 H new ATOM 0 HB3 LEU A 17 25.424 -8.953 5.779 1.00 0.00 H new ATOM 0 HG LEU A 17 24.008 -7.244 3.828 1.00 0.00 H new ATOM 0 HD11 LEU A 17 21.769 -7.864 4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 17 22.548 -9.198 3.739 1.00 0.00 H new ATOM 0 HD13 LEU A 17 22.467 -9.235 5.516 1.00 0.00 H new ATOM 0 HD21 LEU A 17 23.136 -6.254 5.907 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.892 -7.565 6.844 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.909 -6.413 5.946 1.00 0.00 H new ATOM 250 N ASN A 18 28.245 -8.884 5.173 1.00 0.00 N ATOM 251 CA ASN A 18 29.407 -8.511 5.978 1.00 0.00 C ATOM 252 C ASN A 18 30.425 -7.757 5.130 1.00 0.00 C ATOM 253 O ASN A 18 30.931 -6.699 5.525 1.00 0.00 O ATOM 254 CB ASN A 18 30.053 -9.760 6.581 1.00 0.00 C ATOM 255 CG ASN A 18 31.253 -9.443 7.457 1.00 0.00 C ATOM 256 OD1 ASN A 18 31.219 -8.521 8.271 1.00 0.00 O ATOM 257 ND2 ASN A 18 32.321 -10.214 7.302 1.00 0.00 N ATOM 0 H ASN A 18 28.147 -9.887 5.013 1.00 0.00 H new ATOM 0 HA ASN A 18 29.073 -7.858 6.785 1.00 0.00 H new ATOM 0 HB2 ASN A 18 29.311 -10.297 7.171 1.00 0.00 H new ATOM 0 HB3 ASN A 18 30.363 -10.426 5.776 1.00 0.00 H new ATOM 0 HD21 ASN A 18 33.153 -10.052 7.869 1.00 0.00 H new ATOM 0 HD22 ASN A 18 32.310 -10.969 6.616 1.00 0.00 H new ATOM 264 N ARG A 19 30.707 -8.294 3.949 1.00 0.00 N ATOM 265 CA ARG A 19 31.680 -7.681 3.053 1.00 0.00 C ATOM 266 C ARG A 19 31.203 -6.314 2.595 1.00 0.00 C ATOM 267 O ARG A 19 31.938 -5.329 2.691 1.00 0.00 O ATOM 268 CB ARG A 19 31.938 -8.570 1.843 1.00 0.00 C ATOM 269 CG ARG A 19 33.389 -9.006 1.721 1.00 0.00 C ATOM 270 CD ARG A 19 33.556 -10.180 0.770 1.00 0.00 C ATOM 271 NE ARG A 19 32.886 -9.954 -0.508 1.00 0.00 N ATOM 272 CZ ARG A 19 31.878 -10.696 -0.956 1.00 0.00 C ATOM 273 NH1 ARG A 19 31.479 -11.771 -0.285 1.00 0.00 N ATOM 274 NH2 ARG A 19 31.275 -10.376 -2.092 1.00 0.00 N ATOM 0 H ARG A 19 30.279 -9.148 3.591 1.00 0.00 H new ATOM 0 HA ARG A 19 32.612 -7.562 3.605 1.00 0.00 H new ATOM 0 HB2 ARG A 19 31.304 -9.454 1.907 1.00 0.00 H new ATOM 0 HB3 ARG A 19 31.648 -8.035 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 19 33.991 -8.168 1.370 1.00 0.00 H new ATOM 0 HG3 ARG A 19 33.768 -9.281 2.705 1.00 0.00 H new ATOM 0 HD2 ARG A 19 34.617 -10.356 0.596 1.00 0.00 H new ATOM 0 HD3 ARG A 19 33.155 -11.081 1.234 1.00 0.00 H new ATOM 0 HE ARG A 19 33.210 -9.182 -1.091 1.00 0.00 H new ATOM 0 HH11 ARG A 19 31.947 -12.034 0.582 1.00 0.00 H new ATOM 0 HH12 ARG A 19 30.705 -12.334 -0.637 1.00 0.00 H new ATOM 0 HH21 ARG A 19 31.584 -9.561 -2.622 1.00 0.00 H new ATOM 0 HH22 ARG A 19 30.502 -10.945 -2.437 1.00 0.00 H new ATOM 288 N TYR A 20 29.965 -6.255 2.114 1.00 0.00 N ATOM 289 CA TYR A 20 29.380 -4.998 1.666 1.00 0.00 C ATOM 290 C TYR A 20 29.277 -4.018 2.835 1.00 0.00 C ATOM 291 O TYR A 20 29.382 -2.809 2.653 1.00 0.00 O ATOM 292 CB TYR A 20 28.001 -5.244 1.024 1.00 0.00 C ATOM 293 CG TYR A 20 26.854 -4.518 1.699 1.00 0.00 C ATOM 294 CD1 TYR A 20 26.219 -5.063 2.808 1.00 0.00 C ATOM 295 CD2 TYR A 20 26.411 -3.291 1.228 1.00 0.00 C ATOM 296 CE1 TYR A 20 25.177 -4.396 3.433 1.00 0.00 C ATOM 297 CE2 TYR A 20 25.373 -2.620 1.841 1.00 0.00 C ATOM 298 CZ TYR A 20 24.758 -3.177 2.943 1.00 0.00 C ATOM 299 OH TYR A 20 23.721 -2.509 3.555 1.00 0.00 O ATOM 0 H TYR A 20 29.349 -7.063 2.025 1.00 0.00 H new ATOM 0 HA TYR A 20 30.028 -4.557 0.909 1.00 0.00 H new ATOM 0 HB2 TYR A 20 28.042 -4.939 -0.022 1.00 0.00 H new ATOM 0 HB3 TYR A 20 27.794 -6.314 1.036 1.00 0.00 H new ATOM 0 HD1 TYR A 20 26.542 -6.021 3.189 1.00 0.00 H new ATOM 0 HD2 TYR A 20 26.888 -2.852 0.364 1.00 0.00 H new ATOM 0 HE1 TYR A 20 24.696 -4.828 4.298 1.00 0.00 H new ATOM 0 HE2 TYR A 20 25.044 -1.664 1.460 1.00 0.00 H new ATOM 0 HH TYR A 20 23.094 -2.186 2.875 1.00 0.00 H new ATOM 309 N TYR A 21 29.078 -4.565 4.031 1.00 0.00 N ATOM 310 CA TYR A 21 28.974 -3.780 5.254 1.00 0.00 C ATOM 311 C TYR A 21 30.202 -2.908 5.442 1.00 0.00 C ATOM 312 O TYR A 21 30.120 -1.676 5.429 1.00 0.00 O ATOM 313 CB TYR A 21 28.842 -4.717 6.449 1.00 0.00 C ATOM 314 CG TYR A 21 27.977 -4.191 7.559 1.00 0.00 C ATOM 315 CD1 TYR A 21 26.595 -4.237 7.466 1.00 0.00 C ATOM 316 CD2 TYR A 21 28.548 -3.668 8.708 1.00 0.00 C ATOM 317 CE1 TYR A 21 25.803 -3.777 8.492 1.00 0.00 C ATOM 318 CE2 TYR A 21 27.766 -3.199 9.737 1.00 0.00 C ATOM 319 CZ TYR A 21 26.392 -3.256 9.628 1.00 0.00 C ATOM 320 OH TYR A 21 25.606 -2.798 10.660 1.00 0.00 O ATOM 0 H TYR A 21 28.984 -5.570 4.178 1.00 0.00 H new ATOM 0 HA TYR A 21 28.095 -3.139 5.178 1.00 0.00 H new ATOM 0 HB2 TYR A 21 28.434 -5.668 6.106 1.00 0.00 H new ATOM 0 HB3 TYR A 21 29.836 -4.922 6.846 1.00 0.00 H new ATOM 0 HD1 TYR A 21 26.134 -4.639 6.576 1.00 0.00 H new ATOM 0 HD2 TYR A 21 29.624 -3.628 8.797 1.00 0.00 H new ATOM 0 HE1 TYR A 21 24.727 -3.823 8.410 1.00 0.00 H new ATOM 0 HE2 TYR A 21 28.224 -2.789 10.625 1.00 0.00 H new ATOM 0 HH TYR A 21 26.177 -2.465 11.383 1.00 0.00 H new ATOM 330 N ALA A 22 31.343 -3.558 5.596 1.00 0.00 N ATOM 331 CA ALA A 22 32.588 -2.850 5.842 1.00 0.00 C ATOM 332 C ALA A 22 33.032 -2.064 4.606 1.00 0.00 C ATOM 333 O ALA A 22 33.637 -0.996 4.726 1.00 0.00 O ATOM 334 CB ALA A 22 33.665 -3.817 6.299 1.00 0.00 C ATOM 0 H ALA A 22 31.433 -4.573 5.555 1.00 0.00 H new ATOM 0 HA ALA A 22 32.419 -2.128 6.641 1.00 0.00 H new ATOM 0 HB1 ALA A 22 34.591 -3.271 6.479 1.00 0.00 H new ATOM 0 HB2 ALA A 22 33.347 -4.307 7.220 1.00 0.00 H new ATOM 0 HB3 ALA A 22 33.831 -4.568 5.527 1.00 0.00 H new ATOM 340 N SER A 23 32.706 -2.582 3.423 1.00 0.00 N ATOM 341 CA SER A 23 33.021 -1.887 2.179 1.00 0.00 C ATOM 342 C SER A 23 32.229 -0.584 2.070 1.00 0.00 C ATOM 343 O SER A 23 32.761 0.432 1.648 1.00 0.00 O ATOM 344 CB SER A 23 32.729 -2.780 0.970 1.00 0.00 C ATOM 345 OG SER A 23 33.522 -3.954 0.998 1.00 0.00 O ATOM 0 H SER A 23 32.227 -3.474 3.301 1.00 0.00 H new ATOM 0 HA SER A 23 34.085 -1.649 2.189 1.00 0.00 H new ATOM 0 HB2 SER A 23 31.673 -3.051 0.961 1.00 0.00 H new ATOM 0 HB3 SER A 23 32.924 -2.228 0.051 1.00 0.00 H new ATOM 0 HG SER A 23 33.089 -4.628 1.562 1.00 0.00 H new ATOM 351 N LEU A 24 30.967 -0.620 2.481 1.00 0.00 N ATOM 352 CA LEU A 24 30.103 0.546 2.450 1.00 0.00 C ATOM 353 C LEU A 24 30.602 1.581 3.435 1.00 0.00 C ATOM 354 O LEU A 24 30.685 2.756 3.113 1.00 0.00 O ATOM 355 CB LEU A 24 28.666 0.143 2.797 1.00 0.00 C ATOM 356 CG LEU A 24 27.706 1.302 3.080 1.00 0.00 C ATOM 357 CD1 LEU A 24 26.785 1.531 1.895 1.00 0.00 C ATOM 358 CD2 LEU A 24 26.899 1.025 4.337 1.00 0.00 C ATOM 0 H LEU A 24 30.517 -1.460 2.845 1.00 0.00 H new ATOM 0 HA LEU A 24 30.117 0.973 1.447 1.00 0.00 H new ATOM 0 HB2 LEU A 24 28.263 -0.446 1.973 1.00 0.00 H new ATOM 0 HB3 LEU A 24 28.691 -0.507 3.672 1.00 0.00 H new ATOM 0 HG LEU A 24 28.293 2.207 3.238 1.00 0.00 H new ATOM 0 HD11 LEU A 24 26.110 2.358 2.114 1.00 0.00 H new ATOM 0 HD12 LEU A 24 27.379 1.771 1.013 1.00 0.00 H new ATOM 0 HD13 LEU A 24 26.204 0.628 1.706 1.00 0.00 H new ATOM 0 HD21 LEU A 24 26.221 1.858 4.525 1.00 0.00 H new ATOM 0 HD22 LEU A 24 26.322 0.110 4.204 1.00 0.00 H new ATOM 0 HD23 LEU A 24 27.574 0.908 5.185 1.00 0.00 H new ATOM 370 N ARG A 25 30.948 1.130 4.630 1.00 0.00 N ATOM 371 CA ARG A 25 31.473 2.019 5.653 1.00 0.00 C ATOM 372 C ARG A 25 32.728 2.726 5.156 1.00 0.00 C ATOM 373 O ARG A 25 32.818 3.956 5.187 1.00 0.00 O ATOM 374 CB ARG A 25 31.776 1.236 6.934 1.00 0.00 C ATOM 375 CG ARG A 25 31.257 1.910 8.193 1.00 0.00 C ATOM 376 CD ARG A 25 29.770 2.205 8.100 1.00 0.00 C ATOM 377 NE ARG A 25 28.972 1.265 8.883 1.00 0.00 N ATOM 378 CZ ARG A 25 27.646 1.194 8.830 1.00 0.00 C ATOM 379 NH1 ARG A 25 26.958 2.051 8.087 1.00 0.00 N ATOM 380 NH2 ARG A 25 27.005 0.280 9.541 1.00 0.00 N ATOM 0 H ARG A 25 30.875 0.153 4.915 1.00 0.00 H new ATOM 0 HA ARG A 25 30.718 2.773 5.875 1.00 0.00 H new ATOM 0 HB2 ARG A 25 31.336 0.242 6.856 1.00 0.00 H new ATOM 0 HB3 ARG A 25 32.854 1.101 7.022 1.00 0.00 H new ATOM 0 HG2 ARG A 25 31.448 1.269 9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 25 31.803 2.839 8.360 1.00 0.00 H new ATOM 0 HD2 ARG A 25 29.580 3.220 8.450 1.00 0.00 H new ATOM 0 HD3 ARG A 25 29.457 2.163 7.057 1.00 0.00 H new ATOM 0 HE ARG A 25 29.462 0.625 9.508 1.00 0.00 H new ATOM 0 HH11 ARG A 25 27.447 2.769 7.552 1.00 0.00 H new ATOM 0 HH12 ARG A 25 25.940 1.992 8.050 1.00 0.00 H new ATOM 0 HH21 ARG A 25 27.529 -0.369 10.129 1.00 0.00 H new ATOM 0 HH22 ARG A 25 25.987 0.224 9.501 1.00 0.00 H new ATOM 394 N HIS A 26 33.680 1.947 4.665 1.00 0.00 N ATOM 395 CA HIS A 26 34.946 2.502 4.221 1.00 0.00 C ATOM 396 C HIS A 26 34.786 3.295 2.928 1.00 0.00 C ATOM 397 O HIS A 26 35.453 4.303 2.744 1.00 0.00 O ATOM 398 CB HIS A 26 35.999 1.409 4.050 1.00 0.00 C ATOM 399 CG HIS A 26 37.301 1.749 4.715 1.00 0.00 C ATOM 400 ND1 HIS A 26 37.939 0.913 5.603 1.00 0.00 N ATOM 401 CD2 HIS A 26 38.070 2.861 4.632 1.00 0.00 C ATOM 402 CE1 HIS A 26 39.043 1.494 6.038 1.00 0.00 C ATOM 403 NE2 HIS A 26 39.147 2.678 5.464 1.00 0.00 N ATOM 0 H HIS A 26 33.600 0.935 4.565 1.00 0.00 H new ATOM 0 HA HIS A 26 35.287 3.188 4.997 1.00 0.00 H new ATOM 0 HB2 HIS A 26 35.618 0.475 4.463 1.00 0.00 H new ATOM 0 HB3 HIS A 26 36.172 1.240 2.987 1.00 0.00 H new ATOM 0 HD2 HIS A 26 37.872 3.731 4.024 1.00 0.00 H new ATOM 0 HE1 HIS A 26 39.742 1.071 6.744 1.00 0.00 H new ATOM 0 HE2 HIS A 26 39.903 3.347 5.614 1.00 0.00 H new ATOM 412 N TYR A 27 33.911 2.847 2.035 1.00 0.00 N ATOM 413 CA TYR A 27 33.646 3.578 0.798 1.00 0.00 C ATOM 414 C TYR A 27 32.965 4.906 1.121 1.00 0.00 C ATOM 415 O TYR A 27 33.430 5.968 0.702 1.00 0.00 O ATOM 416 CB TYR A 27 32.786 2.738 -0.166 1.00 0.00 C ATOM 417 CG TYR A 27 32.093 3.533 -1.262 1.00 0.00 C ATOM 418 CD1 TYR A 27 32.756 4.561 -1.926 1.00 0.00 C ATOM 419 CD2 TYR A 27 30.772 3.269 -1.620 1.00 0.00 C ATOM 420 CE1 TYR A 27 32.126 5.302 -2.905 1.00 0.00 C ATOM 421 CE2 TYR A 27 30.139 4.015 -2.591 1.00 0.00 C ATOM 422 CZ TYR A 27 30.820 5.026 -3.233 1.00 0.00 C ATOM 423 OH TYR A 27 30.181 5.777 -4.197 1.00 0.00 O ATOM 0 H TYR A 27 33.375 1.986 2.142 1.00 0.00 H new ATOM 0 HA TYR A 27 34.594 3.781 0.300 1.00 0.00 H new ATOM 0 HB2 TYR A 27 33.419 1.982 -0.630 1.00 0.00 H new ATOM 0 HB3 TYR A 27 32.029 2.208 0.413 1.00 0.00 H new ATOM 0 HD1 TYR A 27 33.782 4.783 -1.671 1.00 0.00 H new ATOM 0 HD2 TYR A 27 30.237 2.469 -1.130 1.00 0.00 H new ATOM 0 HE1 TYR A 27 32.657 6.095 -3.411 1.00 0.00 H new ATOM 0 HE2 TYR A 27 29.111 3.807 -2.848 1.00 0.00 H new ATOM 0 HH TYR A 27 29.617 5.193 -4.746 1.00 0.00 H new ATOM 433 N LEU A 28 31.884 4.841 1.891 1.00 0.00 N ATOM 434 CA LEU A 28 31.129 6.044 2.244 1.00 0.00 C ATOM 435 C LEU A 28 32.000 7.044 3.002 1.00 0.00 C ATOM 436 O LEU A 28 31.752 8.249 2.969 1.00 0.00 O ATOM 437 CB LEU A 28 29.894 5.698 3.083 1.00 0.00 C ATOM 438 CG LEU A 28 28.765 4.970 2.341 1.00 0.00 C ATOM 439 CD1 LEU A 28 27.439 5.198 3.051 1.00 0.00 C ATOM 440 CD2 LEU A 28 28.677 5.434 0.893 1.00 0.00 C ATOM 0 H LEU A 28 31.511 3.976 2.282 1.00 0.00 H new ATOM 0 HA LEU A 28 30.803 6.502 1.310 1.00 0.00 H new ATOM 0 HB2 LEU A 28 30.210 5.078 3.922 1.00 0.00 H new ATOM 0 HB3 LEU A 28 29.492 6.621 3.502 1.00 0.00 H new ATOM 0 HG LEU A 28 28.988 3.903 2.342 1.00 0.00 H new ATOM 0 HD11 LEU A 28 26.645 4.677 2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 28 27.501 4.816 4.070 1.00 0.00 H new ATOM 0 HD13 LEU A 28 27.219 6.265 3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 28 27.869 4.903 0.389 1.00 0.00 H new ATOM 0 HD22 LEU A 28 28.479 6.506 0.866 1.00 0.00 H new ATOM 0 HD23 LEU A 28 29.619 5.226 0.386 1.00 0.00 H new ATOM 452 N ASN A 29 33.013 6.537 3.696 1.00 0.00 N ATOM 453 CA ASN A 29 33.937 7.393 4.432 1.00 0.00 C ATOM 454 C ASN A 29 35.074 7.899 3.535 1.00 0.00 C ATOM 455 O ASN A 29 35.437 9.075 3.576 1.00 0.00 O ATOM 456 CB ASN A 29 34.520 6.621 5.616 1.00 0.00 C ATOM 457 CG ASN A 29 35.215 7.513 6.631 1.00 0.00 C ATOM 458 OD1 ASN A 29 35.106 8.737 6.590 1.00 0.00 O ATOM 459 ND2 ASN A 29 35.941 6.895 7.550 1.00 0.00 N ATOM 0 H ASN A 29 33.215 5.540 3.765 1.00 0.00 H new ATOM 0 HA ASN A 29 33.381 8.259 4.790 1.00 0.00 H new ATOM 0 HB2 ASN A 29 33.720 6.072 6.113 1.00 0.00 H new ATOM 0 HB3 ASN A 29 35.230 5.882 5.245 1.00 0.00 H new ATOM 0 HD21 ASN A 29 36.436 7.437 8.259 1.00 0.00 H new ATOM 0 HD22 ASN A 29 36.006 5.877 7.549 1.00 0.00 H new ATOM 466 N LEU A 30 35.622 7.013 2.708 1.00 0.00 N ATOM 467 CA LEU A 30 36.817 7.322 1.920 1.00 0.00 C ATOM 468 C LEU A 30 36.555 8.365 0.836 1.00 0.00 C ATOM 469 O LEU A 30 37.496 8.967 0.322 1.00 0.00 O ATOM 470 CB LEU A 30 37.383 6.056 1.273 1.00 0.00 C ATOM 471 CG LEU A 30 38.752 5.611 1.797 1.00 0.00 C ATOM 472 CD1 LEU A 30 39.214 4.355 1.074 1.00 0.00 C ATOM 473 CD2 LEU A 30 39.780 6.725 1.648 1.00 0.00 C ATOM 0 H LEU A 30 35.258 6.071 2.564 1.00 0.00 H new ATOM 0 HA LEU A 30 37.543 7.739 2.618 1.00 0.00 H new ATOM 0 HB2 LEU A 30 36.673 5.243 1.422 1.00 0.00 H new ATOM 0 HB3 LEU A 30 37.459 6.220 0.198 1.00 0.00 H new ATOM 0 HG LEU A 30 38.653 5.384 2.858 1.00 0.00 H new ATOM 0 HD11 LEU A 30 40.188 4.052 1.458 1.00 0.00 H new ATOM 0 HD12 LEU A 30 38.493 3.554 1.239 1.00 0.00 H new ATOM 0 HD13 LEU A 30 39.292 4.558 0.006 1.00 0.00 H new ATOM 0 HD21 LEU A 30 40.743 6.384 2.027 1.00 0.00 H new ATOM 0 HD22 LEU A 30 39.878 6.991 0.596 1.00 0.00 H new ATOM 0 HD23 LEU A 30 39.455 7.598 2.215 1.00 0.00 H new ATOM 485 N VAL A 31 35.293 8.583 0.489 1.00 0.00 N ATOM 486 CA VAL A 31 34.957 9.558 -0.544 1.00 0.00 C ATOM 487 C VAL A 31 35.410 10.958 -0.145 1.00 0.00 C ATOM 488 O VAL A 31 35.748 11.778 -0.998 1.00 0.00 O ATOM 489 CB VAL A 31 33.449 9.588 -0.862 1.00 0.00 C ATOM 490 CG1 VAL A 31 33.032 8.326 -1.589 1.00 0.00 C ATOM 491 CG2 VAL A 31 32.623 9.770 0.401 1.00 0.00 C ATOM 0 H VAL A 31 34.492 8.105 0.902 1.00 0.00 H new ATOM 0 HA VAL A 31 35.488 9.241 -1.442 1.00 0.00 H new ATOM 0 HB VAL A 31 33.263 10.443 -1.512 1.00 0.00 H new ATOM 0 HG11 VAL A 31 31.964 8.366 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 31 33.588 8.244 -2.523 1.00 0.00 H new ATOM 0 HG13 VAL A 31 33.243 7.459 -0.963 1.00 0.00 H new ATOM 0 HG21 VAL A 31 31.564 9.787 0.144 1.00 0.00 H new ATOM 0 HG22 VAL A 31 32.817 8.944 1.085 1.00 0.00 H new ATOM 0 HG23 VAL A 31 32.895 10.710 0.881 1.00 0.00 H new ATOM 501 N THR A 32 35.420 11.217 1.152 1.00 0.00 N ATOM 502 CA THR A 32 35.891 12.482 1.676 1.00 0.00 C ATOM 503 C THR A 32 37.286 12.315 2.268 1.00 0.00 C ATOM 504 O THR A 32 37.647 12.976 3.243 1.00 0.00 O ATOM 505 CB THR A 32 34.929 13.005 2.754 1.00 0.00 C ATOM 506 OG1 THR A 32 34.219 11.901 3.330 1.00 0.00 O ATOM 507 CG2 THR A 32 33.941 13.997 2.165 1.00 0.00 C ATOM 0 H THR A 32 35.104 10.559 1.865 1.00 0.00 H new ATOM 0 HA THR A 32 35.932 13.203 0.860 1.00 0.00 H new ATOM 0 HB THR A 32 35.510 13.516 3.522 1.00 0.00 H new ATOM 0 HG1 THR A 32 33.285 12.156 3.480 1.00 0.00 H new ATOM 0 HG21 THR A 32 33.271 14.352 2.948 1.00 0.00 H new ATOM 0 HG22 THR A 32 34.483 14.842 1.740 1.00 0.00 H new ATOM 0 HG23 THR A 32 33.359 13.510 1.383 1.00 0.00 H new ATOM 515 N ARG A 33 38.050 11.398 1.669 1.00 0.00 N ATOM 516 CA ARG A 33 39.409 11.077 2.099 1.00 0.00 C ATOM 517 C ARG A 33 39.406 10.425 3.477 1.00 0.00 C ATOM 518 O ARG A 33 40.381 10.527 4.220 1.00 0.00 O ATOM 519 CB ARG A 33 40.302 12.324 2.095 1.00 0.00 C ATOM 520 CG ARG A 33 41.736 12.042 1.680 1.00 0.00 C ATOM 521 CD ARG A 33 42.724 12.506 2.740 1.00 0.00 C ATOM 522 NE ARG A 33 43.952 11.719 2.722 1.00 0.00 N ATOM 523 CZ ARG A 33 45.170 12.241 2.603 1.00 0.00 C ATOM 524 NH1 ARG A 33 45.319 13.560 2.499 1.00 0.00 N ATOM 525 NH2 ARG A 33 46.230 11.446 2.580 1.00 0.00 N ATOM 0 H ARG A 33 37.738 10.854 0.865 1.00 0.00 H new ATOM 0 HA ARG A 33 39.821 10.365 1.384 1.00 0.00 H new ATOM 0 HB2 ARG A 33 39.875 13.064 1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 33 40.301 12.765 3.092 1.00 0.00 H new ATOM 0 HG2 ARG A 33 41.862 10.973 1.506 1.00 0.00 H new ATOM 0 HG3 ARG A 33 41.949 12.546 0.737 1.00 0.00 H new ATOM 0 HD2 ARG A 33 42.964 13.557 2.577 1.00 0.00 H new ATOM 0 HD3 ARG A 33 42.261 12.434 3.724 1.00 0.00 H new ATOM 0 HE ARG A 33 43.872 10.706 2.806 1.00 0.00 H new ATOM 0 HH11 ARG A 33 44.500 14.168 2.511 1.00 0.00 H new ATOM 0 HH12 ARG A 33 46.252 13.962 2.408 1.00 0.00 H new ATOM 0 HH21 ARG A 33 46.111 10.436 2.653 1.00 0.00 H new ATOM 0 HH22 ARG A 33 47.164 11.845 2.489 1.00 0.00 H new ATOM 539 N GLN A 34 38.304 9.747 3.802 1.00 0.00 N ATOM 540 CA GLN A 34 38.160 9.053 5.084 1.00 0.00 C ATOM 541 C GLN A 34 38.263 10.034 6.251 1.00 0.00 C ATOM 542 O GLN A 34 38.746 9.685 7.331 1.00 0.00 O ATOM 543 CB GLN A 34 39.221 7.954 5.227 1.00 0.00 C ATOM 544 CG GLN A 34 38.662 6.624 5.693 1.00 0.00 C ATOM 545 CD GLN A 34 39.568 5.922 6.686 1.00 0.00 C ATOM 546 OE1 GLN A 34 40.359 5.049 6.313 1.00 0.00 O ATOM 547 NE2 GLN A 34 39.462 6.293 7.954 1.00 0.00 N ATOM 0 H GLN A 34 37.492 9.663 3.190 1.00 0.00 H new ATOM 0 HA GLN A 34 37.172 8.593 5.105 1.00 0.00 H new ATOM 0 HB2 GLN A 34 39.717 7.813 4.267 1.00 0.00 H new ATOM 0 HB3 GLN A 34 39.982 8.286 5.933 1.00 0.00 H new ATOM 0 HG2 GLN A 34 37.686 6.785 6.150 1.00 0.00 H new ATOM 0 HG3 GLN A 34 38.507 5.977 4.829 1.00 0.00 H new ATOM 0 HE21 GLN A 34 38.796 7.018 8.219 1.00 0.00 H new ATOM 0 HE22 GLN A 34 40.047 5.853 8.665 1.00 0.00 H new ATOM 556 N ARG A 35 37.818 11.265 6.029 1.00 0.00 N ATOM 557 CA ARG A 35 37.904 12.295 7.054 1.00 0.00 C ATOM 558 C ARG A 35 36.524 12.846 7.415 1.00 0.00 C ATOM 559 O ARG A 35 36.315 13.322 8.530 1.00 0.00 O ATOM 560 CB ARG A 35 38.819 13.432 6.586 1.00 0.00 C ATOM 561 CG ARG A 35 39.397 14.261 7.724 1.00 0.00 C ATOM 562 CD ARG A 35 40.781 14.793 7.388 1.00 0.00 C ATOM 563 NE ARG A 35 40.739 15.844 6.373 1.00 0.00 N ATOM 564 CZ ARG A 35 41.789 16.218 5.644 1.00 0.00 C ATOM 565 NH1 ARG A 35 42.980 15.665 5.842 1.00 0.00 N ATOM 566 NH2 ARG A 35 41.649 17.155 4.719 1.00 0.00 N ATOM 0 H ARG A 35 37.396 11.572 5.153 1.00 0.00 H new ATOM 0 HA ARG A 35 38.326 11.838 7.949 1.00 0.00 H new ATOM 0 HB2 ARG A 35 39.638 13.011 6.003 1.00 0.00 H new ATOM 0 HB3 ARG A 35 38.258 14.087 5.920 1.00 0.00 H new ATOM 0 HG2 ARG A 35 38.730 15.095 7.941 1.00 0.00 H new ATOM 0 HG3 ARG A 35 39.451 13.652 8.626 1.00 0.00 H new ATOM 0 HD2 ARG A 35 41.248 15.183 8.293 1.00 0.00 H new ATOM 0 HD3 ARG A 35 41.407 13.974 7.034 1.00 0.00 H new ATOM 0 HE ARG A 35 39.851 16.320 6.213 1.00 0.00 H new ATOM 0 HH11 ARG A 35 43.096 14.947 6.557 1.00 0.00 H new ATOM 0 HH12 ARG A 35 43.778 15.958 5.279 1.00 0.00 H new ATOM 0 HH21 ARG A 35 40.739 17.589 4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 35 42.452 17.443 4.159 1.00 0.00 H new ATOM 580 N TYR A 36 35.585 12.793 6.474 1.00 0.00 N ATOM 581 CA TYR A 36 34.247 13.343 6.699 1.00 0.00 C ATOM 582 C TYR A 36 33.176 12.362 6.233 1.00 0.00 C ATOM 583 O TYR A 36 32.153 12.809 5.668 1.00 0.00 O ATOM 584 CB TYR A 36 34.080 14.689 5.973 1.00 0.00 C ATOM 585 CG TYR A 36 35.337 15.531 5.929 1.00 0.00 C ATOM 586 CD1 TYR A 36 35.707 16.319 7.010 1.00 0.00 C ATOM 587 CD2 TYR A 36 36.161 15.524 4.810 1.00 0.00 C ATOM 588 CE1 TYR A 36 36.861 17.078 6.974 1.00 0.00 C ATOM 589 CE2 TYR A 36 37.311 16.281 4.768 1.00 0.00 C ATOM 590 CZ TYR A 36 37.660 17.052 5.851 1.00 0.00 C ATOM 591 OH TYR A 36 38.816 17.789 5.815 1.00 0.00 O ATOM 0 H TYR A 36 35.722 12.378 5.553 1.00 0.00 H new ATOM 0 HA TYR A 36 34.128 13.508 7.770 1.00 0.00 H new ATOM 0 HB2 TYR A 36 33.747 14.500 4.952 1.00 0.00 H new ATOM 0 HB3 TYR A 36 33.292 15.259 6.465 1.00 0.00 H new ATOM 0 HD1 TYR A 36 35.084 16.339 7.892 1.00 0.00 H new ATOM 0 HD2 TYR A 36 35.895 14.915 3.959 1.00 0.00 H new ATOM 0 HE1 TYR A 36 37.136 17.689 7.821 1.00 0.00 H new ATOM 0 HE2 TYR A 36 37.936 16.269 3.887 1.00 0.00 H new ATOM 0 HH TYR A 36 39.049 18.077 6.722 1.00 0.00 H new HETATM 601 N NH2 A 37 33.383 11.073 6.444 1.00 0.00 N TER 604 NH2 A 37